(5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone

C14H19BrN2OS — CID 97427208

IUPAC(5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone
SMILESCC(C)(C)S[C@@H]1CCN(C(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C14H19BrN2OS/c1-14(2,3)19-12-4-5-17(9-12)13(18)10-6-11(15)8-16-7-10/h6-8,12H,4-5,9H2,1-3H3/t12-/m1/s1
InChIKeyXDBXZRXAHJIRRZ-GFCCVEGCSA-N
MW343.29 g/mol
LogP3.59
Rot. Bonds2

About (5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone

(5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone (PubChem CID 97427208) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone
PubChem CID97427208
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name(5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone
SMILESCC(C)(C)S[C@@H]1CCN(C(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C14H19BrN2OS/c1-14(2,3)19-12-4-5-17(9-12)13(18)10-6-11(15)8-16-7-10/h6-8,12H,4-5,9H2,1-3H3/t12-/m1/s1
InChIKeyXDBXZRXAHJIRRZ-GFCCVEGCSA-N
XLogP3.59
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264281
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(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
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(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586983
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 106839194
(5-bromo-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669648
(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119541646
(5-bromo-3-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63079740
(5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63873857
[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51152726
(5-bromo-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422045
(5-bromo-3-pyridinyl)-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 91627007

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone (CID 97427208) is (5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone is CC(C)(C)S[C@@H]1CCN(C(=O)c2cncc(Br)c2)C1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone?
The InChIKey is XDBXZRXAHJIRRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-14(2,3)19-12-4-5-17(9-12)13(18)10-6-11(15)8-16-7-10/h6-8,12H,4-5,9H2,1-3H3/t12-/m1/s1.
What are the key properties of (5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone has a molecular weight of 343.29 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97427208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).